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ACROSORGANICS-ZINC01683616

 MMsINC code: MMs00010846
Type: Neutral
Formula: C7H15N
SMILES:   N1C(CCCC1C)C
InChI:   InChI=1/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+

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Potential Energy
Epot(MMFF94)=-4.25171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.204 g/mol  logS: -0.76605  SlogP: 1.5369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164255  Sterimol/B1: 2.49666  Sterimol/B2: 2.67005  Sterimol/B3: 3.04624
  Sterimol/B4: 5.43335  Sterimol/L: 9.66221 
 
 Surface and Volume Properties
  Accessible surface: 315.306  Positive charged surface: 251.567  Negative charged surface: 63.7396  Volume: 137.875
  Hydrophobic surface: 256.385  Hydrophilic surface: 58.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00010847
ACROSORGANICS-ZINC01683616